N-[(1-methylpiperidin-3-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 411185
• Molecular Formular: C25H34N4O2
• Molecular Mass: 422.56306
• Monoisotopic Mass: 422.26817635
• SMILES: C(=O)(NCC1CN(CCC1)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H34N4O2/c1-28-14-4-5-20(18-28)17-27-25(30)21-7-9-23(10-8-21)31-24-11-15-29(16-12-24)19-22-6-2-3-13-26-22/h2-3,6-10,13,20,24H,4-5,11-12,14-19H2,1H3,(H,27,30)
• InChIKey: LPUFYBWGKHPQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methylpiperidin-3-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(1-methylpiperidin-3-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[(1-methyl-3-piperidinyl)methyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059855
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7912807
• LogD (pH = 7.4): 0.29966843
• Log P: 2.0339332
• Molar Refractivity: 124.0512 cm^3
• Polarizability: 48.068665 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -3.8
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7